NP-MRD: Showing NP-Card for 3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0144958)

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Record Information

Version

2.0

Created at

2022-09-02 00:03:21 UTC

Updated at

2022-09-02 00:03:21 UTC

NP-MRD ID

NP0144958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde

Description

11-Hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde is found in Bowiea volubilis. 11-Hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516592D          

 51 57  0  0  0  0            999 V2000
   10.4829   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 17 38  1  0  0  0  0
 11 38  1  0  0  0  0
  9 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
   -6.1638   -2.1409   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321   -2.0294   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -2.4666   -1.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0142   -1.3483   -0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8626   -0.6176    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    0.6836   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3583    0.9022   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    0.7879    0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3888    1.8185    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781    1.5916   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    1.1175    1.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3481   -0.0236    2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    2.1755    1.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2203    2.4854    3.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    1.7375    0.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4651    1.2907    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -2.0134    0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8367   -1.1611    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.4683   -0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455   -1.9331    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.4312    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.0743    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3435    0.3332    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.2569    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.6501   -0.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1197    1.5079   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.1606   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.9979   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0993    0.7049    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2020   -0.0136    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    0.7394    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.7025   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9648   -0.7426   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.5232   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2823    1.3032   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    0.0852    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9520   -0.0377    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.1281    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6287    1.0086    1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    2.2935    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818    2.4395    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.9480   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.8519   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    1.4229   -1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0422    1.1765   -2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.3404   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -2.6820    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -3.1996    1.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6824   -4.4543    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -3.6203   -0.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1766   -4.1216   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -1.5510   -3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -1.7570   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -3.1893   -3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -2.7974   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4346    0.7750   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849   -0.1947    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998    2.8135    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643    1.7341    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4505    1.0050   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.5467    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    0.1969    3.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531    3.0703    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    2.8770    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    2.6149    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.7404    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -2.7809   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -2.3473   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -3.0360    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -1.5702    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.9523    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.6547   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.0727    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.3591    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.2946   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.9025   -2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.5176   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    2.9491   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.1811   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7082    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    0.0992    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0615    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2728    0.1580    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3430   -0.9945    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8436    3.4727   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    3.2645   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    1.1203   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.2236   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.7330   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -2.5240    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -4.1886    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -5.2414    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 92  1  0
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  4 56  1  6
  6 57  1  6
  8 58  1  1
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 10 61  1  0
 11 62  1  1
 12 63  1  0
 13 64  1  6
 14 65  1  0
 15 66  1  6
 16 67  1  0
M  END


  Mrv1533004191516592D          

 51 57  0  0  0  0            999 V2000
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    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6996    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 19 20  1  0  0  0  0
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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 17 38  1  0  0  0  0
 11 38  1  0  0  0  0
  9 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3=COC(=O)C=C3)C2)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O14/c1-18-27(41)31(46-3)32(51-33-30(44)29(43)28(42)25(15-38)50-33)34(48-18)49-21-8-12-36(17-39)20(14-21)5-6-24-23(36)9-11-35(2)22(10-13-37(24,35)45)19-4-7-26(40)47-16-19/h4,7,16-18,20-25,27-34,38,41-45H,5-6,8-15H2,1-3H3

> <INCHI_KEY>
QRUUIMAAXQGKSC-UHFFFAOYSA-N

> <FORMULA>
C37H54O14

> <MOLECULAR_WEIGHT>
722.825

> <EXACT_MASS>
722.351356419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82437375344672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.4582030293333339

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.912212646750831

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.160950304958096

> <JCHEM_PKA_STRONGEST_BASIC>
0.2959413616787

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
177.3146

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      19.568  -1.678   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.480  -2.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.106   2.125   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.099   0.948   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      20.615   1.219   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.607   0.042   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.084  -1.407   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.138   2.667   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.654   2.939   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.145   3.845   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.668   5.293   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17   21                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   24   30                                             
CONECT   30   29                                                            
CONECT   31   26   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   17   11                                                       
CONECT   39    9    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₁₄

Average Mass

722.8250 Da

Monoisotopic Mass

722.35136 Da

IUPAC Name

11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3=COC(=O)C=C3)C2)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H54O14/c1-18-27(41)31(46-3)32(51-33-30(44)29(43)28(42)25(15-38)50-33)34(48-18)49-21-8-12-36(17-39)20(14-21)5-6-24-23(36)9-11-35(2)22(10-13-37(24,35)45)19-4-7-26(40)47-16-19/h4,7,16-18,20-25,27-34,38,41-45H,5-6,8-15H2,1-3H3

InChI Key

QRUUIMAAXQGKSC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bowiea volubilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Oxane
Pyran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.37	ALOGPS
logP	0.46	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.31 m³·mol⁻¹	ChemAxon
Polarizability	76.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24838352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0144958)

MOL for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0144958 (3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11a-methyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)